Diphenylcyclopropenone

Introduction

CAS No. :	886-38-4	MDL No. :	MFCD00001311
Formula :	C15H10O	Boiling Point :	-
Linear Structure Formula :	OC(CC6H5)2	InChI Key :	HCIBTBXNLVOFER-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	65057
Synonyms :	Diphencyprone;DPC;DPCP and Diphenylcyclopropenone,;NSC 57541

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.71
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0501 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0979 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000507 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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